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changed print_tc_wf
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eginer 2024-03-13 11:20:03 +01:00
parent a56488e3a8
commit 88cf5d23f1
2 changed files with 6 additions and 1 deletions
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3
plugins/local/tc_bi_ortho/print_tc_wf.irp.f
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@ -37,7 +37,8 @@ subroutine write_l_r_wf
integer :: i integer :: i
print*,'Writing the left-right wf' print*,'Writing the left-right wf'
do i = 1, N_det do i = 1, N_det
write(i_unit_output,*)i, psi_l_coef_sorted_bi_ortho_left(i)/psi_l_coef_sorted_bi_ortho_left(1) & write(i_unit_output,*)i, psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(i,1) &
, psi_l_coef_sorted_bi_ortho_left(i)/psi_l_coef_sorted_bi_ortho_left(1) &
, psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1) , psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1)
enddo enddo

4
plugins/local/tc_bi_ortho/psi_det_tc_sorted.irp.f
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@ -25,6 +25,10 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_tc, (psi_det_size) ]
do i=1,N_det do i=1,N_det
psi_average_norm_contrib_tc(i) = psi_average_norm_contrib_tc(i)*f psi_average_norm_contrib_tc(i) = psi_average_norm_contrib_tc(i)*f
enddo enddo
f = 0.d0
do i=1,N_det
f+= psi_average_norm_contrib_tc(i)
enddo
END_PROVIDER END_PROVIDER